CID 472720

178047-82-0

Structural Information

Molecular Formula
C33H47N3O8
SMILES
CC(C)[C@@H](C(=O)NCCOC)NC(=O)[C@H](CC1=CC2=C(C=C1)OCO2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C33H47N3O8/c1-21(2)29(31(39)34-14-15-41-6)36-30(38)24(16-23-12-13-27-28(18-23)43-20-42-27)19-26(37)25(17-22-10-8-7-9-11-22)35-32(40)44-33(3,4)5/h7-13,18,21,24-26,29,37H,14-17,19-20H2,1-6H3,(H,34,39)(H,35,40)(H,36,38)/t24-,25+,26+,29+/m1/s1
InChIKey
SBXQRIQMHKPGQA-NVGWLYTESA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-6-[[(2S)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

613.3363 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.34358 253.7
[M+Na]+ 636.32552 247.4
[M-H]- 612.32902 258.2
[M+NH4]+ 631.37012 252.6
[M+K]+ 652.29946 251.2
[M+H-H2O]+ 596.33356 244.8
[M+HCOO]- 658.33450 262.8
[M+CH3COO]- 672.35015 269.7
[M+Na-2H]- 634.31097 247.7
[M]+ 613.33575 258.4
[M]- 613.33685 258.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.